2-[(2S)-4-(4-tert-butylbenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone

C29H37ClN2O4 — CID 125008068

IUPAC2-[(2S)-4-(4-tert-butylbenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCO[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)cc1
InChIInChI=1S/C29H37ClN2O4/c1-28(2,3)23-12-10-22(11-13-23)27(34)32-16-17-36-29(20-32,19-26(33)31-14-5-4-6-15-31)21-35-25-9-7-8-24(30)18-25/h7-13,18H,4-6,14-17,19-21H2,1-3H3/t29-/m0/s1
InChIKeyUSCSWHDYBGSBNM-LJAQVGFWSA-N
MW513.08 g/mol
LogP5.33
Rot. Bonds6

About 2-[(2S)-4-(4-tert-butylbenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone

2-[(2S)-4-(4-tert-butylbenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone (PubChem CID 125008068) has the molecular formula C29H37ClN2O4 and a molecular weight of 513.08 g/mol. Its IUPAC name is 2-[(2S)-4-(4-tert-butylbenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(2S)-4-(4-tert-butylbenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
PubChem CID125008068
Molecular FormulaC29H37ClN2O4
Molecular Weight513.08 g/mol
Exact Mass512.24
IUPAC Name2-[(2S)-4-(4-tert-butylbenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCO[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)cc1
InChIInChI=1S/C29H37ClN2O4/c1-28(2,3)23-12-10-22(11-13-23)27(34)32-16-17-36-29(20-32,19-26(33)31-14-5-4-6-15-31)21-35-25-9-7-8-24(30)18-25/h7-13,18H,4-6,14-17,19-21H2,1-3H3/t29-/m0/s1
InChIKeyUSCSWHDYBGSBNM-LJAQVGFWSA-N
XLogP5.33
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.08
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(2S)-4-(4-tert-butylbenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone with MolForge

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Related Compounds

2-[(2R)-4-(4-tert-butylbenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 125008067
2-[4-benzoyl-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 110081344
2-[(2R)-4-(3-chlorobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124957656
2-[4-(2-bromobenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 110081338
2-[2-[(3-chlorophenoxy)methyl]-4-[4-(dimethylamino)benzoyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 132780544
1-[2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]pentan-1-one
CID 110081354
1-[(2R)-2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-2-ethylbutan-1-one
CID 124975511
2-[2-[(3-chlorophenoxy)methyl]-4-[4-(2-methylpropoxy)benzoyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 132774191
2-[4-benzoyl-2-[(4-chloro-3-methylphenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 132767864
2-[2-[(3-chlorophenoxy)methyl]-4-(pyrimidine-5-carbonyl)morpholin-2-yl]-1-morpholin-4-ylethanone
CID 132773124
(2S)-1-[(2S)-2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-2-phenylbutan-1-one
CID 124974237
2-(2-bromophenyl)-1-[2-[(3-chlorophenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]ethanone
CID 110081335

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-(4-tert-butylbenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(2S)-4-(4-tert-butylbenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone (CID 125008068) is 2-[(2S)-4-(4-tert-butylbenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(2S)-4-(4-tert-butylbenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(2S)-4-(4-tert-butylbenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone is CC(C)(C)c1ccc(C(=O)N2CCO[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)cc1.
What is the InChIKey of 2-[(2S)-4-(4-tert-butylbenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone?
The InChIKey is USCSWHDYBGSBNM-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H37ClN2O4/c1-28(2,3)23-12-10-22(11-13-23)27(34)32-16-17-36-29(20-32,19-26(33)31-14-5-4-6-15-31)21-35-25-9-7-8-24(30)18-25/h7-13,18H,4-6,14-17,19-21H2,1-3H3/t29-/m0/s1.
What are the key properties of 2-[(2S)-4-(4-tert-butylbenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone?
2-[(2S)-4-(4-tert-butylbenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone has a molecular weight of 513.08 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-(4-tert-butylbenzoyl)-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 125008068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).